(S)-1-((4aR,5S)-1-(4-methoxyphenyl)-4a-methyl-4,4a,5,6,7,8-hexahydro-1H-benzo[f]indazol-5-yl)-1-phenylethanol

ID: ALA4876447

PubChem CID: 164627439

Max Phase: Preclinical

Molecular Formula: C27H30N2O2

Molecular Weight: 414.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@](C)(O)c4ccccc4)[C@@]2(C)C3)cc1

Standard InChI:  InChI=1S/C27H30N2O2/c1-26-17-19-18-28-29(22-12-14-23(31-3)15-13-22)24(19)16-21(26)10-7-11-25(26)27(2,30)20-8-5-4-6-9-20/h4-6,8-9,12-16,18,25,30H,7,10-11,17H2,1-3H3/t25-,26-,27-/m0/s1

Standard InChI Key:  RXSPTUZQAHSAAS-QKDODKLFSA-N

Molfile:  

 
     RDKit          2D

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   36.6562   -2.7022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.9300   -7.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.2896   -2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0066   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0088   -0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.1519   -2.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 32  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA4876447

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 414.55

Molecular Weight (Monoisotopic): 414.2307

AlogP: 5.53

#Rotatable Bonds: 4

Polar Surface Area: 47.28

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.60

CX LogP: 5.24

CX LogD: 5.24

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.61

Np Likeness Score: 0.11

References

1. Kennedy BJ, Lato AM, Fisch AR, Burke SJ, Kirkland JK, Prevatte CW, Dunlap LE, Smith RT, Vogiatzis KD, Collier JJ, Campagna SR..  (2021)  Potent Anti-Inflammatory, Arylpyrazole-Based Glucocorticoid Receptor Agonists That Do Not Impair Insulin Secretion.,  12  (10.0): [PMID:34676039] [10.1021/acsmedchemlett.1c00379]

Source

Source(1):

• Scientific Literature